CID 12094

4-nitrobenzyl acetate

Structural Information

Molecular Formula
C9H9NO4
SMILES
CC(=O)OCC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO4/c1-7(11)14-6-8-2-4-9(5-3-8)10(12)13/h2-5H,6H2,1H3
InChIKey
QNXQLPUEZYZYFC-UHFFFAOYSA-N
Compound name
(4-nitrophenyl)methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

287
Patents

195.05316 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.06044 138.7
[M+Na]+ 218.04238 145.9
[M-H]- 194.04588 142.7
[M+NH4]+ 213.08698 157.3
[M+K]+ 234.01632 141.2
[M+H-H2O]+ 178.05042 137.4
[M+HCOO]- 240.05136 164.2
[M+CH3COO]- 254.06701 176.9
[M+Na-2H]- 216.02783 145.9
[M]+ 195.05261 139.3
[M]- 195.05371 139.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe